3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide

C15H18N2O3 — CID 76994725

IUPAC3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
SMILESCN(C(=O)C=Cc1ccc2c(c1)OCO2)C1CCNC1
InChIInChI=1S/C15H18N2O3/c1-17(12-6-7-16-9-12)15(18)5-3-11-2-4-13-14(8-11)20-10-19-13/h2-5,8,12,16H,6-7,9-10H2,1H3
InChIKeyBGELUEINRIKHCP-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.25
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide (PubChem CID 76994725) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
PubChem CID76994725
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
SMILESCN(C(=O)C=Cc1ccc2c(c1)OCO2)C1CCNC1
InChIInChI=1S/C15H18N2O3/c1-17(12-6-7-16-9-12)15(18)5-3-11-2-4-13-14(8-11)20-10-19-13/h2-5,8,12,16H,6-7,9-10H2,1H3
InChIKeyBGELUEINRIKHCP-UHFFFAOYSA-N
XLogP1.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-methyl-N-piperidin-3-ylprop-2-enamide
CID 77003154
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
CID 32915720
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide
CID 10134287
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride
CID 10271174
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004615
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide
CID 76994737
N-methyl-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 12641855
(E)-N-methyl-3-(2-propoxyphenyl)-N-pyrrolidin-3-ylprop-2-enamide
CID 82177024

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide (CID 76994725) is 3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide is CN(C(=O)C=Cc1ccc2c(c1)OCO2)C1CCNC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide?
The InChIKey is BGELUEINRIKHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-17(12-6-7-16-9-12)15(18)5-3-11-2-4-13-14(8-11)20-10-19-13/h2-5,8,12,16H,6-7,9-10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide has a molecular weight of 274.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide is sourced from PubChem (CID 76994725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).